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Na2ZnOsO6

Alexandria ALEX

Alex-ID: agm004940892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2ZnOsO6
Alex-ID
agm004940892
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.43
ų
Cell a
5.4914
Å
Cell b
5.5376
Å
Cell c
5.4725
Å
α angle
120.39
°
β angle
119.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ZnOsO6
Na
2.00 · 20.0%
Zn
1.00 · 10.0%
Os
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-1.6734
eV/atom
Corrected total energy
-61.6297
eV
Raw total energy
-57.4159
eV

Electronic Structure

Indirect band gap
0.9671
eV
Direct band gap
0.9671
eV
DOS at Fermi level
-0.0228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Na2OsO5 ZnO

Computed at

2022-07-30 19:35:17.532715

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004940892).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004940892
data_agm004940892
_cell_length_a     5.49138
_cell_length_b     5.53762
_cell_length_c     5.47250
_cell_angle_alpha  120.39441
_cell_angle_beta   119.73796
_cell_angle_gamma  90.00000
_cell_volume       117.43273
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.23401 0.24851 0.49703 1.00000
  Na2 Na 0.76599 0.75149 0.50297 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  O1 O 0.32360 0.73320 0.46640 1.00000
  O2 O 0.18577 0.21391 0.90445 1.00000
  O3 O 0.81423 0.30946 0.09555 1.00000
  O4 O 0.18577 0.69054 0.90445 1.00000
  O5 O 0.81423 0.78609 0.09555 1.00000
  O6 O 0.67640 0.26680 0.53360 1.00000
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